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Ac2HfScPt2

Alexandria ALEX

Alex-ID: agm048698376 · Space group: Ibam (#72)

Basic Information

Formula
Ac2HfScPt2
Alex-ID
agm048698376
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
321.35
ų
Cell a
8.5794
Å
Cell b
8.5794
Å
Cell c
8.5794
Å
α angle
134.01
°
β angle
134.00
°
γ angle
67.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2HfScPt2
Ac
4.00 · 33.3%
Hf
2.00 · 16.7%
Sc
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.8447
eV/atom
Corrected total energy
-83.4923
eV
Raw total energy
-83.4923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Hf3ScPt2 Ac7Pt3 Ac3Pt2 Sc2Pt

Computed at

2024-11-05 03:35:57.679368

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048698376).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm048698376
data_agm048698376
_cell_length_a     8.57940
_cell_length_b     8.57940
_cell_length_c     8.57940
_cell_angle_alpha  134.01128
_cell_angle_beta   134.00312
_cell_angle_gamma  67.07676
_cell_volume       321.34528
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.81363 0.06078 0.24715 1.00000
  Ac2 Ac 0.18637 0.93922 0.75285 1.00000
  Ac3 Ac 0.68637 0.43352 0.74715 1.00000
  Ac4 Ac 0.31363 0.56648 0.25285 1.00000
  Hf1 Hf 0.75000 0.50000 0.25000 1.00000
  Hf2 Hf 0.25000 0.50000 0.75000 1.00000
  Sc1 Sc 0.75000 0.00000 0.75000 1.00000
  Sc2 Sc 0.25000 0.00000 0.25000 1.00000
  Pt1 Pt 0.90441 0.64548 0.74107 1.00000
  Pt2 Pt 0.40441 0.16334 0.75893 1.00000
  Pt3 Pt 0.59559 0.83666 0.24107 1.00000
  Pt4 Pt 0.09559 0.35452 0.25893 1.00000
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